Materials id 554808 / SnH22(Cl3O5)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-554808-band.png

Phonon DOS

../../_images/mp-554808-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554808-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     8.8825059900000003,     0.0000000000000000,     0.0017512800000000 ] # a
- [     0.0000000000000000,     7.1013717300000003,     0.0000000000000000 ] # b
- [    -8.1956470800000005,     0.0000000000000000,    13.7697441200000004 ] # c
points:
- symbol: Sn # 1
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: H  # 3
  coordinates: [  0.4614782300000000,  0.6088120100000000,  0.2432800900000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5385217700000000,  0.3911879900000000,  0.7567199100000001 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.3657328000000000,  0.7056668000000000,  0.1376472100000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.8622744900000000,  0.7574715600000000,  0.2121105200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.5385217700000000,  0.1088120100000000,  0.2567199100000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.8622744900000000,  0.7425284400000000,  0.7121105200000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.5243427800000000,  0.5049782500000000,  0.1433395700000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.1380227100000000,  0.1103656600000000,  0.4121779800000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.9679157700000000,  0.4914806700000000,  0.1869029600000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.8619772900000000,  0.8896343400000000,  0.5878220199999999 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.3219493800000000,  0.4908259300000000,  0.3086481200000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.1380227100000000,  0.3896343400000000,  0.9121779800000001 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.0320842300000000,  0.5085193300000000,  0.8130970400000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.8382646800000000,  0.8046695900000000,  0.3024198800000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.3101248400000000,  0.5361352300000000,  0.8792999000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.5292570599999999,  0.9918669800000000,  0.8896087700000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.0320842300000000,  0.9914806700000000,  0.3130970400000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.5800219100000000,  0.2250304100000000,  0.6310617900000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.1617353200000000,  0.3046695900000000,  0.1975801200000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.6342672000000000,  0.2056668000000000,  0.3623527900000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.1617353200000000,  0.1953304100000000,  0.6975801200000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.5800219100000000,  0.2749695900000000,  0.1310617900000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.3101248400000000,  0.9638647700000000,  0.3792999000000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.4614782300000000,  0.8911879900000000,  0.7432800899999999 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.4199780900000000,  0.7749695900000000,  0.3689382100000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.6342672000000000,  0.2943332000000000,  0.8623527900000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.6898751600000000,  0.0361352300000000,  0.6207001000000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.4707429400000000,  0.4918669800000000,  0.6103912300000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.3657328000000000,  0.7943332000000000,  0.6376472100000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.6780506200000000,  0.9908259300000000,  0.1913518800000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.5292570599999999,  0.5081330200000000,  0.3896087700000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.3219493800000000,  0.0091740700000000,  0.8086481200000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.4199780900000000,  0.7250304100000000,  0.8689382100000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.8619772900000000,  0.6103656600000000,  0.0878220200000000 ]
  mass: 1.007940
- symbol: H  # 37
  coordinates: [  0.6898751600000000,  0.4638647700000000,  0.1207001000000000 ]
  mass: 1.007940
- symbol: H  # 38
  coordinates: [  0.8382646800000000,  0.6953304100000000,  0.8024198800000000 ]
  mass: 1.007940
- symbol: H  # 39
  coordinates: [  0.1377255100000000,  0.2574715600000000,  0.2878894800000000 ]
  mass: 1.007940
- symbol: H  # 40
  coordinates: [  0.4756572200000000,  0.0049782500000000,  0.3566604300000000 ]
  mass: 1.007940
- symbol: H  # 41
  coordinates: [  0.4707429400000000,  0.0081330200000000,  0.1103912300000000 ]
  mass: 1.007940
- symbol: H  # 42
  coordinates: [  0.1377255100000000,  0.2425284400000000,  0.7878894800000000 ]
  mass: 1.007940
- symbol: H  # 43
  coordinates: [  0.4756572200000000,  0.4950217500000000,  0.8566604300000000 ]
  mass: 1.007940
- symbol: H  # 44
  coordinates: [  0.9679157700000000,  0.0085193300000000,  0.6869029600000000 ]
  mass: 1.007940
- symbol: H  # 45
  coordinates: [  0.5243427800000000,  0.9950217500000000,  0.6433395700000000 ]
  mass: 1.007940
- symbol: H  # 46
  coordinates: [  0.6780506200000000,  0.5091740700000000,  0.6913518800000000 ]
  mass: 1.007940
- symbol: Cl # 47
  coordinates: [  0.8453840400000000,  0.8027860300000000,  0.4472730300000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.8553579900000000,  0.1022938700000000,  0.8333545000000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.1546159600000000,  0.3027860300000000,  0.0527269700000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.7535021500000000,  0.3713798100000000,  0.5119056800000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.1446420100000000,  0.6022938700000000,  0.6666455000000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.7535021500000000,  0.1286201900000000,  0.0119056800000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.8553579900000000,  0.3977061300000000,  0.3333545000000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.2464978500000000,  0.6286201900000000,  0.4880943200000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.1546159600000000,  0.1972139700000000,  0.5527269700000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.8453840400000000,  0.6972139700000000,  0.9472730300000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.1446420100000000,  0.8977061300000000,  0.1666455000000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.2464978500000000,  0.8713798100000000,  0.9880943200000000 ]
  mass: 35.453000
- symbol: O  # 59
  coordinates: [  0.4293751700000000,  0.9244695100000000,  0.8351267800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5263017400000000,  0.3593809000000000,  0.8144415100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8591732100000000,  0.9283752400000000,  0.6464134800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1408267900000000,  0.0716247600000000,  0.3535865200000000 ]
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- symbol: O  # 63
  coordinates: [  0.5706248300000000,  0.4244695100000000,  0.6648732200000000 ]
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- symbol: O  # 64
  coordinates: [  0.4736982600000000,  0.8593809000000000,  0.6855584900000000 ]
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- symbol: O  # 71
  coordinates: [  0.4293751700000000,  0.5755304900000000,  0.3351267800000000 ]
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- symbol: O  # 72
  coordinates: [  0.4291496600000000,  0.9121667800000000,  0.3926013000000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.8543924100000000,  0.6357008400000000,  0.7516903900000000 ]
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- symbol: O  # 74
  coordinates: [  0.4736982600000000,  0.6406191000000000,  0.1855584900000000 ]
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- symbol: O  # 75
  coordinates: [  0.5706248300000000,  0.0755304900000000,  0.1648732200000000 ]
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- symbol: O  # 76
  coordinates: [  0.5708503400000000,  0.0878332200000000,  0.6073987000000000 ]
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- symbol: O  # 77
  coordinates: [  0.1456075900000000,  0.3642991600000000,  0.2483096100000000 ]
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- symbol: O  # 78
  coordinates: [  0.5708503400000000,  0.4121667800000000,  0.1073987000000000 ]
  mass: 15.999400
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license